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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H8 (Bicyclo[1.1.1]pentane)
1A1' D3H
1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N
HF/6-31G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9345 |
|
0.0000 |
0.0000 |
0.9345 |
| C2 |
0.0000 |
1.2308 |
0.0000 |
|
1.0667 |
-0.6140 |
0.0000 |
| C3 |
1.0659 |
-0.6154 |
0.0000 |
|
-0.0016 |
1.2308 |
0.0000 |
| C4 |
-1.0659 |
-0.6154 |
0.0000 |
|
-1.0651 |
-0.6168 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9345 |
|
0.0000 |
0.0000 |
-0.9345 |
| H6 |
0.0000 |
0.0000 |
2.0171 |
|
0.0000 |
0.0000 |
2.0171 |
| H7 |
0.0000 |
0.0000 |
-2.0171 |
|
0.0000 |
0.0000 |
-2.0171 |
| H8 |
0.8942 |
1.8452 |
0.0000 |
|
2.0453 |
-0.1455 |
0.0000 |
| H9 |
-0.8942 |
1.8452 |
0.0000 |
|
1.1532 |
-1.6955 |
0.0000 |
| H10 |
1.1509 |
-1.6970 |
0.0000 |
|
-0.8966 |
1.8440 |
0.0000 |
| H11 |
2.0451 |
-0.1482 |
0.0000 |
|
0.8917 |
1.8464 |
0.0000 |
| H12 |
-2.0451 |
-0.1482 |
0.0000 |
|
-1.1487 |
-1.6985 |
0.0000 |
| H13 |
-1.1509 |
-1.6970 |
0.0000 |
|
-2.0449 |
-0.1509 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5454 |
1.5454 |
1.5454 |
1.8691 |
1.0825 |
2.9516 |
2.2534 |
2.2534 |
2.2534 |
2.2534 |
2.2534 |
2.2534 |
| C2 |
1.5454 |
| 2.1318 |
2.1318 |
1.5454 |
2.3629 |
2.3629 |
1.0849 |
1.0849 |
3.1459 |
2.4666 |
2.4666 |
3.1459 |
| C3 |
1.5454 |
2.1318 |
| 2.1318 |
1.5454 |
2.3629 |
2.3629 |
2.4666 |
3.1459 |
1.0849 |
1.0849 |
3.1459 |
2.4666 |
| C4 |
1.5454 |
2.1318 |
2.1318 |
|
1.5454 |
2.3629 |
2.3629 |
3.1459 |
2.4666 |
2.4666 |
3.1459 |
1.0849 |
1.0849 |
| C5 |
1.8691 |
1.5454 |
1.5454 |
1.5454 |
| 2.9516 |
1.0825 |
2.2534 |
2.2534 |
2.2534 |
2.2534 |
2.2534 |
2.2534 |
| H6 |
1.0825 |
2.3629 |
2.3629 |
2.3629 |
2.9516 |
| 4.0341 |
2.8763 |
2.8763 |
2.8763 |
2.8763 |
2.8763 |
2.8763 |
| H7 |
2.9516 |
2.3629 |
2.3629 |
2.3629 |
1.0825 |
4.0341 |
| 2.8763 |
2.8763 |
2.8763 |
2.8763 |
2.8763 |
2.8763 |
| H8 |
2.2534 |
1.0849 |
2.4666 |
3.1459 |
2.2534 |
2.8763 |
2.8763 |
| 1.7884 |
3.5515 |
2.3018 |
3.5515 |
4.0902 |
| H9 |
2.2534 |
1.0849 |
3.1459 |
2.4666 |
2.2534 |
2.8763 |
2.8763 |
1.7884 |
| 4.0902 |
3.5515 |
2.3018 |
3.5515 |
| H10 |
2.2534 |
3.1459 |
1.0849 |
2.4666 |
2.2534 |
2.8763 |
2.8763 |
3.5515 |
4.0902 |
| 1.7884 |
3.5515 |
2.3018 |
| H11 |
2.2534 |
2.4666 |
1.0849 |
3.1459 |
2.2534 |
2.8763 |
2.8763 |
2.3018 |
3.5515 |
1.7884 |
| 4.0902 |
3.5515 |
| H12 |
2.2534 |
2.4666 |
3.1459 |
1.0849 |
2.2534 |
2.8763 |
2.8763 |
3.5515 |
2.3018 |
3.5515 |
4.0902 |
| 1.7884 |
| H13 |
2.2534 |
3.1459 |
2.4666 |
1.0849 |
2.2534 |
2.8763 |
2.8763 |
4.0902 |
3.5515 |
2.3018 |
3.5515 |
1.7884 |
|
Maximum atom distance is 4.0902Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.418 |
|
C1 |
C3 |
C5 |
74.418 |
|
C1 |
C4 |
C5 |
74.418 |
|
C2 |
C1 |
C3 |
87.218 |
|
C2 |
C1 |
C4 |
87.218 |
|
C2 |
C5 |
C3 |
87.218 |
|
C2 |
C5 |
C4 |
87.218 |
|
C3 |
C1 |
C4 |
87.218 |
|
C3 |
C5 |
C4 |
87.218 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.810 |
|
C1 |
C2 |
H9 |
116.810 |
|
C1 |
C3 |
H10 |
116.810 |
|
C1 |
C3 |
H11 |
116.810 |
|
C1 |
C4 |
H12 |
116.810 |
|
C1 |
C4 |
H13 |
116.810 |
|
C2 |
C1 |
H6 |
127.209 |
|
C2 |
C5 |
H7 |
127.209 |
|
C3 |
C1 |
H6 |
127.209 |
|
C3 |
C5 |
H7 |
127.209 |
|
C4 |
C1 |
H6 |
127.209 |
|
C4 |
C5 |
H7 |
127.209 |
|
C5 |
C2 |
H8 |
116.810 |
|
C5 |
C2 |
H9 |
116.810 |
|
C5 |
C3 |
H10 |
116.810 |
|
C5 |
C3 |
H11 |
116.810 |
|
C5 |
C4 |
H12 |
116.810 |
|
C5 |
C4 |
H13 |
116.810 |
|
H8 |
C2 |
H9 |
111.013 |
|
H10 |
C3 |
H11 |
111.014 |
|
H12 |
C4 |
H13 |
111.014 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.